7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

C30H39NO5 — CID 70377962

IUPAC7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C30H39NO5/c32-25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-36-28-20-27(33)30(31-18-6-3-7-19-31)26(28)8-4-1-2-5-9-29(34)35/h1-2,10-17,26-28,30,32-33H,3-9,18-21H2,(H,34,35)/t26-,27-,28-,30+/m0/s1
InChIKeyUZALPBRCKUBYOQ-VNDOHOEKSA-N
MW493.64 g/mol
LogP5.38
Rot. Bonds11

About 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (PubChem CID 70377962) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
PubChem CID70377962
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C30H39NO5/c32-25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-36-28-20-27(33)30(31-18-6-3-7-19-31)26(28)8-4-1-2-5-9-29(34)35/h1-2,10-17,26-28,30,32-33H,3-9,18-21H2,(H,34,35)/t26-,27-,28-,30+/m0/s1
InChIKeyUZALPBRCKUBYOQ-VNDOHOEKSA-N
XLogP5.38
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (CID 70377962) is 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is O=C(O)CCC=CCC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The InChIKey is UZALPBRCKUBYOQ-VNDOHOEKSA-N. The full InChI is InChI=1S/C30H39NO5/c32-25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-36-28-20-27(33)30(31-18-6-3-7-19-31)26(28)8-4-1-2-5-9-29(34)35/h1-2,10-17,26-28,30,32-33H,3-9,18-21H2,(H,34,35)/t26-,27-,28-,30+/m0/s1.
What are the key properties of 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid has a molecular weight of 493.64 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70377962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).